tert-butyl N-[(1R)-6-(2-carbonochloridoylphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate

C22H24ClNO3 — CID 86596030

IUPACtert-butyl N-[(1R)-6-(2-carbonochloridoylphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCCc2cc(-c3ccccc3C(=O)Cl)ccc21
InChIInChI=1S/C22H24ClNO3/c1-22(2,3)27-21(26)24-19-10-6-7-14-13-15(11-12-17(14)19)16-8-4-5-9-18(16)20(23)25/h4-5,8-9,11-13,19H,6-7,10H2,1-3H3,(H,24,26)/t19-/m1/s1
InChIKeyKTUNZGQTIHSDHW-LJQANCHMSA-N
MW385.89 g/mol
LogP5.63
Rot. Bonds3

About tert-butyl N-[(1R)-6-(2-carbonochloridoylphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate

tert-butyl N-[(1R)-6-(2-carbonochloridoylphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate (PubChem CID 86596030) has the molecular formula C22H24ClNO3 and a molecular weight of 385.89 g/mol. Its IUPAC name is tert-butyl N-[(1R)-6-(2-carbonochloridoylphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R)-6-(2-carbonochloridoylphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate
PubChem CID86596030
Molecular FormulaC22H24ClNO3
Molecular Weight385.89 g/mol
Exact Mass385.14
IUPAC Nametert-butyl N-[(1R)-6-(2-carbonochloridoylphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCCc2cc(-c3ccccc3C(=O)Cl)ccc21
InChIInChI=1S/C22H24ClNO3/c1-22(2,3)27-21(26)24-19-10-6-7-14-13-15(11-12-17(14)19)16-8-4-5-9-18(16)20(23)25/h4-5,8-9,11-13,19H,6-7,10H2,1-3H3,(H,24,26)/t19-/m1/s1
InChIKeyKTUNZGQTIHSDHW-LJQANCHMSA-N
XLogP5.63
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.89
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(1R)-6-[2-(hydroxymethyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate
CID 86760699
tert-butyl N-[(1S)-6-[(1R)-1-hydroxyethyl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate
CID 129385774
tert-butyl N-[2-(2-chloropyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate;ethane
CID 144863318
tert-butyl N-[6-(2-cyanoethenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate
CID 68925513
tert-butyl N-[(1R)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate
CID 155905141
tert-butyl N-[(1R)-7-amino-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate;tert-butyl N-[(1S)-7-amino-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate;tert-butyl N-(7-amino-1,2,3,4-tetrahydronaphthalen-1-yl)carbamate
CID 158735522
1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 19433660
tert-butyl N-[(1R)-6-(2-piperidin-1-ylethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate
CID 68679984
tert-butyl N-(5,6,7,8-tetrahydroquinolin-5-yl)carbamate
CID 121334667
[6-[2-(hydroxymethyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamic acid
CID 69074757
tert-butyl N-[(1R)-5-[(Z)-N'-hydroxycarbamimidoyl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate
CID 140565327
tert-butyl N-[(1R)-5-(N'-hydroxycarbamimidoyl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate
CID 123394794

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-6-(2-carbonochloridoylphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate?
The IUPAC name of tert-butyl N-[(1R)-6-(2-carbonochloridoylphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate (CID 86596030) is tert-butyl N-[(1R)-6-(2-carbonochloridoylphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R)-6-(2-carbonochloridoylphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1R)-6-(2-carbonochloridoylphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CCCc2cc(-c3ccccc3C(=O)Cl)ccc21.
What is the InChIKey of tert-butyl N-[(1R)-6-(2-carbonochloridoylphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate?
The InChIKey is KTUNZGQTIHSDHW-LJQANCHMSA-N. The full InChI is InChI=1S/C22H24ClNO3/c1-22(2,3)27-21(26)24-19-10-6-7-14-13-15(11-12-17(14)19)16-8-4-5-9-18(16)20(23)25/h4-5,8-9,11-13,19H,6-7,10H2,1-3H3,(H,24,26)/t19-/m1/s1.
What are the key properties of tert-butyl N-[(1R)-6-(2-carbonochloridoylphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate?
tert-butyl N-[(1R)-6-(2-carbonochloridoylphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate has a molecular weight of 385.89 g/mol, XLogP of 5.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R)-6-(2-carbonochloridoylphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate is sourced from PubChem (CID 86596030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).